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The elastic properties of $Cu-Al-Mn$ alloys with compositions along the $Cu_3Al \to Cu_2AlMn$ line and $bcc$-based structures, are studied by means of first-principles calculations. From the calculated elastic constants, the Zener's…
The design of efficient electrolysis devices for pure metal production requires accurate data on the properties of the melts used in the process. This work focuses on two key systems for calcium production: the molten Ca-Cu alloy and the…
Strongly-correlated electrons in transition-metal oxides give rise to intriguing emergent phenomena, including high-temperature superconductivity in cuprates. While simplified one-band Hubbard models capture some aspects, explicitly…
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…
Zero-dimensional nanocrystals, as obtained by chemical synthesis, offer a broad range of applications, as their spectrum and thus their excitation gap can be tailored by variation of their size. Additionally, nanocrystals of the type ABC…
The multi-component quantum theory of atoms in molecules (MC-QTAIM) analysis is done on methane, ethylene, acetylene and benzene as selected basic hydrocarbons. This is the first report on applying the MC-QTAIM analysis on polyatomic…
Experiments are starting to probe collisions and chemical reactions between atoms and molecules at ultra-low temperatures. We have developed a new theoretical procedure for studying these collisions using the R-matrix method. Here this…
Mesoscopic molecular dynamics simulations are used to determine the large scale structure of several binary polymer mixtures of various chemical architecture, concentration, and thermodynamic conditions. By implementing an analytical…
A novel phenomenological framework for an efficient estimation of the thermo-electric properties at room temperature and elevated temperatures of body-centered cubic (BCC) transition metal concentrated alloys is proposed in this work. The…
The optimized effective potential equations for atoms have been solved by parameterizing the potential. The expansion is tailored to fulfill the known asymptotic behavior of the effective potential at both short and long distances. Both…
Based on an analysis of the short range chemical environment of each atom in a system, standard machine learning based approaches to the construction of interatomic potentials aim at determining directly the central quantity which is the…
A numerical method using implicit surface representations is proposed to solve the linearized Poisson-Boltzmann equations that arise in mathematical models for the electrostatics of molecules in solvent. The proposed method used an implicit…
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…
The influence of pre-strain and temperature on the superior properties exhibited by an Nb nanowire embedded in a NiTi shape memory alloy (SMA) are investigated via molecular dynamics simulations. To this end, a new Nb-Ni-Ti ternary…
Multi-principal element alloys open large composition spaces for alloy development. The large compositional space necessitates rapid synthesis and characterization to identify promising materials, as well as predictive strategies for alloy…
The study of ion dissolution from metal surfaces has a long-standing history, wherein the gradual dissolution of solute atoms with increasing electrode potential, leading to their existence as ions in the electrolyte with integer charges,…
In Part I of this two-part investigation we described a methodology for the development of robust, analytic, many-body atom-atom potentials for small organic molecules from first principles and demonstrated how the CamCASP program can be…
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for Hydrogen through Nobelium, for starting molecular electronic structure calculations by a simple…